[gmx-users] FW: Re: Re: liquid-solid/liquid-air interface simulations
pbuscemi at q.com
Tue Oct 16 18:27:02 CEST 2018
Dear gmx users,
I ran across this 2016 response mentioning titania.
I am familiar with Gromacs using it to model protein adsorption onto
polymers. Now I need to look at a film drying on TiO2.
What I have done to date for the air liquid is to create a tall box and use
editconf to layer ,say an acrylate in alcohol , in the bottom region near a
polymer surface and N2 ( as air ) in the top of the box. Results "look "
reasonable in that the organic generally adsorbs and the alcohol and N2
mix. But this does not approach evaporation, ( alcohol dissipates, N2
hangs around ) Do I need to make a very larger box ??
For polymer surfaces I modify the n2t file to add any atom types not
included in oplsaa or 45a7 ff and then follow with x2top . But I've not
gotten very far with this method with oxides. This is where I could use a
Any hints some bullet points on creating an oxide surface and perhaps
faults to avoid in mimicking an air liquid interface would be appreciated,
Paul Buscemi, Ph.D.
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